1-[4-(bromomethyl)phenyl]-1H-pyrrole

• ChemBase ID: 101141
• Molecular Formular: C11H10BrN
• Molecular Mass: 236.1078
• Monoisotopic Mass: 234.99966133
• SMILES: n1(c2ccc(cc2)CBr)cccc1
• Canonical SMILES: BrCc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H10BrN/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9H2
• InChIKey: ADVNJHFDDUGRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]pyrrole
• Synonyms: 1-[4-(bromomethyl)phenyl]-1H-pyrrole

Database IDs

• CAS Number: 184698-65-5
• MDL Number: MFCD03783553
• PubChem SID: 162087593
• PubChem CID: 2795456

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2365
• LogD (pH = 7.4): 3.2365
• Log P: 3.2365
• Molar Refractivity: 68.6608 cm^3
• Polarizability: 22.720047 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%